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Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning

We report the aperiodic titanate Ba(10)Y(6)Ti(4)O(27) with a room‐temperature thermal conductivity that equals the lowest reported for an oxide. The structure is characterised by discontinuous occupancy modulation of each of the sites and can be considered as a quasicrystal. The resulting localisati...

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Autores principales: Collins, Christopher M., Daniels, Luke M., Gibson, Quinn, Gaultois, Michael W., Moran, Michael, Feetham, Richard, Pitcher, Michael J., Dyer, Matthew S., Delacotte, Charlene, Zanella, Marco, Murray, Claire A., Glodan, Gyorgyi, Pérez, Olivier, Pelloquin, Denis, Manning, Troy D., Alaria, Jonathan, Darling, George R., Claridge, John B., Rosseinsky, Matthew J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8362121/
https://www.ncbi.nlm.nih.gov/pubmed/33951284
http://dx.doi.org/10.1002/anie.202102073
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author Collins, Christopher M.
Daniels, Luke M.
Gibson, Quinn
Gaultois, Michael W.
Moran, Michael
Feetham, Richard
Pitcher, Michael J.
Dyer, Matthew S.
Delacotte, Charlene
Zanella, Marco
Murray, Claire A.
Glodan, Gyorgyi
Pérez, Olivier
Pelloquin, Denis
Manning, Troy D.
Alaria, Jonathan
Darling, George R.
Claridge, John B.
Rosseinsky, Matthew J.
author_facet Collins, Christopher M.
Daniels, Luke M.
Gibson, Quinn
Gaultois, Michael W.
Moran, Michael
Feetham, Richard
Pitcher, Michael J.
Dyer, Matthew S.
Delacotte, Charlene
Zanella, Marco
Murray, Claire A.
Glodan, Gyorgyi
Pérez, Olivier
Pelloquin, Denis
Manning, Troy D.
Alaria, Jonathan
Darling, George R.
Claridge, John B.
Rosseinsky, Matthew J.
author_sort Collins, Christopher M.
collection PubMed
description We report the aperiodic titanate Ba(10)Y(6)Ti(4)O(27) with a room‐temperature thermal conductivity that equals the lowest reported for an oxide. The structure is characterised by discontinuous occupancy modulation of each of the sites and can be considered as a quasicrystal. The resulting localisation of lattice vibrations suppresses phonon transport of heat. This new lead material for low‐thermal‐conductivity oxides is metastable and located within a quaternary phase field that has been previously explored. Its isolation thus requires a precisely defined synthetic protocol. The necessary narrowing of the search space for experimental investigation was achieved by evaluation of titanate crystal chemistry, prediction of unexplored structural motifs that would favour synthetically accessible new compositions, and assessment of their properties with machine‐learning models.
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spelling pubmed-83621212021-08-17 Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning Collins, Christopher M. Daniels, Luke M. Gibson, Quinn Gaultois, Michael W. Moran, Michael Feetham, Richard Pitcher, Michael J. Dyer, Matthew S. Delacotte, Charlene Zanella, Marco Murray, Claire A. Glodan, Gyorgyi Pérez, Olivier Pelloquin, Denis Manning, Troy D. Alaria, Jonathan Darling, George R. Claridge, John B. Rosseinsky, Matthew J. Angew Chem Int Ed Engl Research Articles We report the aperiodic titanate Ba(10)Y(6)Ti(4)O(27) with a room‐temperature thermal conductivity that equals the lowest reported for an oxide. The structure is characterised by discontinuous occupancy modulation of each of the sites and can be considered as a quasicrystal. The resulting localisation of lattice vibrations suppresses phonon transport of heat. This new lead material for low‐thermal‐conductivity oxides is metastable and located within a quaternary phase field that has been previously explored. Its isolation thus requires a precisely defined synthetic protocol. The necessary narrowing of the search space for experimental investigation was achieved by evaluation of titanate crystal chemistry, prediction of unexplored structural motifs that would favour synthetically accessible new compositions, and assessment of their properties with machine‐learning models. John Wiley and Sons Inc. 2021-06-17 2021-07-19 /pmc/articles/PMC8362121/ /pubmed/33951284 http://dx.doi.org/10.1002/anie.202102073 Text en © 2021 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH https://creativecommons.org/licenses/by/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Articles
Collins, Christopher M.
Daniels, Luke M.
Gibson, Quinn
Gaultois, Michael W.
Moran, Michael
Feetham, Richard
Pitcher, Michael J.
Dyer, Matthew S.
Delacotte, Charlene
Zanella, Marco
Murray, Claire A.
Glodan, Gyorgyi
Pérez, Olivier
Pelloquin, Denis
Manning, Troy D.
Alaria, Jonathan
Darling, George R.
Claridge, John B.
Rosseinsky, Matthew J.
Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning
title Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning
title_full Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning
title_fullStr Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning
title_full_unstemmed Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning
title_short Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning
title_sort discovery of a low thermal conductivity oxide guided by probe structure prediction and machine learning
topic Research Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8362121/
https://www.ncbi.nlm.nih.gov/pubmed/33951284
http://dx.doi.org/10.1002/anie.202102073
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